LAMMPS (27 Nov 2018)
  using 1 OpenMP thread(s) per MPI task
# 3d metal shear simulation

units		metal
boundary	s s p

atom_style	atomic
lattice		fcc 3.52
Lattice spacing in x,y,z = 3.52 3.52 3.52
region		box block 0 16.0 0 10.0 0 2.828427
create_box	3 box
Created orthogonal box = (0 0 0) to (56.32 35.2 9.95606)
  2 by 2 by 1 MPI processor grid

lattice		fcc 3.52 orient	x 1 0 0 orient y 0 1 1 orient z 0 -1 1 		origin 0.5 0 0
Lattice spacing in x,y,z = 3.52 4.97803 4.97803
create_atoms	1 box
Created 1912 atoms
  Time spent = 0.000388622 secs

pair_style	eam
pair_coeff	* * Ni_u3.eam
Reading potential file Ni_u3.eam with DATE: 2007-06-11

neighbor	0.3 bin
neigh_modify	delay 5

region		lower block INF INF INF 0.9 INF INF
region		upper block INF INF 6.1 INF INF INF
group		lower region lower
264 atoms in group lower
group		upper region upper
264 atoms in group upper
group		boundary union lower upper
528 atoms in group boundary
group		mobile subtract all boundary
1384 atoms in group mobile

set		group lower type 2
  264 settings made for type
set		group upper type 3
  264 settings made for type

# void

#region		void cylinder z 8 5 2.5 INF INF
#delete_atoms	region void

# temp controllers

compute		new3d mobile temp
compute		new2d mobile temp/partial 0 1 1

# equilibrate

velocity	mobile create 300.0 5812775 temp new3d
fix		1 all nve
fix		2 boundary setforce 0.0 0.0 0.0

fix		3 mobile temp/rescale 10 300.0 300.0 10.0 1.0
fix_modify	3 temp new3d

thermo		25
thermo_modify	temp new3d
WARNING: Temperature for thermo pressure is not for group all (src/thermo.cpp:488)

timestep	0.001
run		100
Neighbor list info ...
  update every 1 steps, delay 5 steps, check yes
  max neighbors/atom: 2000, page size: 100000
  master list distance cutoff = 5.1
  ghost atom cutoff = 5.1
  binsize = 2.55, bins = 23 14 4
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair eam, perpetual
      attributes: half, newton on
      pair build: half/bin/atomonly/newton
      stencil: half/bin/3d/newton
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 3.371 | 3.371 | 3.371 Mbytes
Step Temp E_pair E_mol TotEng Press Volume 
       0          300   -8317.4367            0   -8263.8067   -7100.7667     19547.02 
      25    219.81848   -8272.1577            0   -8232.8615    5206.8057     19547.02 
      50          300   -8238.3413            0   -8184.7112    13308.809    19688.933 
      75    294.78636   -8232.2217            0   -8179.5237    13192.782    19748.176 
     100          300   -8248.1223            0   -8194.4923    7352.0246    19816.321 
Loop time of 0.0884107 on 4 procs for 100 steps with 1912 atoms

Performance: 97.726 ns/day, 0.246 hours/ns, 1131.084 timesteps/s
94.9% CPU use with 4 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 0.072181   | 0.073453   | 0.074266   |   0.3 | 83.08
Neigh   | 0.0026526  | 0.0028275  | 0.0029895  |   0.2 |  3.20
Comm    | 0.0081384  | 0.0091963  | 0.0099204  |   0.7 | 10.40
Output  | 9.8705e-05 | 0.00012231 | 0.00018597 |   0.0 |  0.14
Modify  | 0.00092363 | 0.00094259 | 0.00096059 |   0.0 |  1.07
Other   |            | 0.001869   |            |       |  2.11

Nlocal:    478 ave 490 max 466 min
Histogram: 1 0 1 0 0 0 0 1 0 1
Nghost:    1036.25 ave 1046 max 1027 min
Histogram: 1 1 0 0 0 0 0 1 0 1
Neighs:    11488 ave 11948 max 11157 min
Histogram: 1 0 1 0 1 0 0 0 0 1

Total # of neighbors = 45952
Ave neighs/atom = 24.0335
Neighbor list builds = 4
Dangerous builds = 0

# shear

velocity	upper set 1.0 0 0
velocity	mobile ramp vx 0.0 1.0 y 1.4 8.6 sum yes

unfix		3
fix		3 mobile temp/rescale 10 300.0 300.0 10.0 1.0
fix_modify	3 temp new2d

#dump		1 all atom 100 dump.shear

#dump		2 all image 100 image.*.jpg type type #		axes yes 0.8 0.02 view 0 0 zoom 1.5 up 0 1 0 adiam 2.0
#dump_modify	2 pad 4

#dump		3 all movie 100 movie.mpg type type #		axes yes 0.8 0.02 view 0 0 zoom 1.5 up 0 1 0 adiam 2.0
#dump_modify	3 pad 4

thermo		100
thermo_modify	temp new2d
WARNING: Temperature for thermo pressure is not for group all (src/thermo.cpp:488)

reset_timestep	0
run		3000
Per MPI rank memory allocation (min/avg/max) = 3.371 | 3.371 | 3.371 Mbytes
Step Temp E_pair E_mol TotEng Press Volume 
       0    302.29407   -8248.1223            0   -8212.0956    6393.6774     19845.81 
     100    291.61298   -8259.5472            0   -8224.7933   -1300.9229     19874.36 
     200    293.36405   -8256.9998            0   -8222.0373   -799.49219    19965.148 
     300    305.94188   -8252.9181            0   -8216.4566   -1335.0012    20062.063 
     400    309.95918   -8247.5756            0   -8210.6354   -1062.2448    20094.446 
     500    301.94062   -8239.3596            0    -8203.375    797.08496    20172.635 
     600    302.21507   -8230.7027            0   -8194.6854    3987.1988     20265.23 
     700    296.32595   -8221.2036            0   -8185.8881    5409.7911    20394.703 
     800    291.23487   -8207.8671            0   -8173.1583     10667.09     20510.74 
     900    297.88948   -8196.1164            0   -8160.6146     13967.96     20646.32 
    1000    301.54921   -8182.0007            0   -8146.0627    17939.885    20752.586 
    1100    308.95153   -8164.9247            0   -8128.1046    22823.971    20889.388 
    1200    301.95399    -8153.476            0   -8117.4898    25618.698    21000.539 
    1300          300   -8143.3818            0   -8107.6284    26668.263    21122.684 
    1400          300   -8136.2928            0   -8100.5395    26328.325    21252.157 
    1500          300   -8132.5465            0   -8096.7931    23584.447    21379.187 
    1600          300   -8129.9298            0   -8094.1764    20684.486    21497.667 
    1700          300    -8131.655            0   -8095.9016    15384.272    21617.369 
    1800          300   -8149.3135            0   -8113.5601    9698.7054    21738.292 
    1900          300   -8156.1776            0   -8120.4243    9887.2669    21861.658 
    2000          300   -8161.9857            0   -8126.2324    8382.4517    21988.688 
    2100          300   -8163.9644            0    -8128.211    5288.1872    22107.168 
    2200     309.9432   -8171.1806            0   -8134.2422    331.97612    22234.198 
    2300          300    -8173.679            0   -8137.9256   -2756.1784    22346.571 
    2400          300   -8183.2429            0   -8147.4895   -6494.1612     22472.38 
    2500    309.13407   -8186.7918            0   -8149.9499   -8827.4368     22599.41 
    2600    299.71761   -8177.7445            0   -8142.0248   -7906.1647    22721.555 
    2700          300   -8174.4672            0   -8138.7138   -8920.5441    22832.706 
    2800    306.09492   -8173.4147            0    -8136.935   -10981.226    22960.958 
    2900    303.27397   -8168.2141            0   -8132.0706   -8905.5017    23078.216 
    3000    301.48023   -8165.8151            0   -8129.8854   -10668.385    23201.582 
Loop time of 2.66845 on 4 procs for 3000 steps with 1912 atoms

Performance: 97.135 ns/day, 0.247 hours/ns, 1124.248 timesteps/s
96.3% CPU use with 4 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 2.1584     | 2.2278     | 2.3244     |   4.0 | 83.49
Neigh   | 0.14134    | 0.15172    | 0.1614     |   2.0 |  5.69
Comm    | 0.11957    | 0.22852    | 0.30416    |  14.2 |  8.56
Output  | 0.00077462 | 0.0013641  | 0.0031083  |   2.7 |  0.05
Modify  | 0.028383   | 0.029401   | 0.030651   |   0.5 |  1.10
Other   |            | 0.02965    |            |       |  1.11

Nlocal:    478 ave 509 max 446 min
Histogram: 2 0 0 0 0 0 0 0 0 2
Nghost:    1009.5 ave 1054 max 963 min
Histogram: 2 0 0 0 0 0 0 0 0 2
Neighs:    11210.5 ave 12215 max 10197 min
Histogram: 1 0 1 0 0 0 0 1 0 1

Total # of neighbors = 44842
Ave neighs/atom = 23.4529
Neighbor list builds = 225
Dangerous builds = 0
Total wall time: 0:00:02
